FMO DATABASE

FMODB ID: 6G6MZ

Calculation Name: 3V7D-B-Xray372

Preferred Name:

Target Type:

Ligand Name: phosphoserine

ligand 3-letter code: SEP

PDB ID: 3V7D

Chain ID: B

ChEMBL ID:

UniProt ID: P07834

Base Structure: X-ray

Registration Date: 2023-09-26

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	456
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8700168.814552
FMO2-HF: Nuclear repulsion	8518901.533922
FMO2-HF: Total energy	-181267.280631
FMO2-MP2: Total energy	-181801.496818

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(B:269:ASN)

Summations of interaction energy for fragment #1(B:269:ASN)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-25.06	-19.154	3.42	-4.005	-5.32	0.036

Interaction energy analysis for fragmet #1(B:269:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.053 / q_NPA : 0.006

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	B	271	LYS	1	0.940	0.991	2.345	-20.726	-14.972	3.416	-3.969	-5.201	0.035
4	B	272	ARG	1	0.955	0.957	3.888	-3.440	-3.288	0.004	-0.036	-0.119	0.001
5	B	273	ASP	-1	-0.757	-0.834	6.873	0.742	0.742	0.000	0.000	0.000	0.000
6	B	274	LEU	0	0.031	0.008	9.751	-0.276	-0.276	0.000	0.000	0.000	0.000
7	B	275	ILE	0	0.004	0.019	12.530	-0.142	-0.142	0.000	0.000	0.000	0.000
8	B	276	THR	0	-0.035	-0.052	13.038	-0.113	-0.113	0.000	0.000	0.000	0.000
9	B	277	SER	0	-0.053	-0.020	11.645	-0.118	-0.118	0.000	0.000	0.000	0.000
10	B	278	LEU	0	-0.027	0.006	14.254	-0.045	-0.045	0.000	0.000	0.000	0.000
11	B	279	PRO	0	0.045	0.016	17.247	-0.034	-0.034	0.000	0.000	0.000	0.000
12	B	280	PHE	0	0.016	0.011	20.934	0.028	0.028	0.000	0.000	0.000	0.000
13	B	281	GLU	-1	-0.835	-0.938	22.204	0.199	0.199	0.000	0.000	0.000	0.000
14	B	282	ILE	0	-0.046	-0.017	19.815	0.008	0.008	0.000	0.000	0.000	0.000
15	B	283	SER	0	0.017	-0.010	17.904	0.042	0.042	0.000	0.000	0.000	0.000
16	B	284	LEU	0	-0.048	-0.011	19.873	0.019	0.019	0.000	0.000	0.000	0.000
17	B	285	LYS	1	0.934	0.967	23.125	-0.254	-0.254	0.000	0.000	0.000	0.000
18	B	286	ILE	0	0.023	0.015	16.767	0.001	0.001	0.000	0.000	0.000	0.000
19	B	287	PHE	0	0.027	0.000	18.255	0.001	0.001	0.000	0.000	0.000	0.000
20	B	288	ASN	0	-0.083	-0.051	22.572	-0.047	-0.047	0.000	0.000	0.000	0.000
21	B	289	TYR	0	-0.025	-0.006	22.276	-0.026	-0.026	0.000	0.000	0.000	0.000
22	B	290	LEU	0	-0.011	0.009	19.234	0.025	0.025	0.000	0.000	0.000	0.000
23	B	291	GLN	0	-0.002	-0.007	23.823	-0.059	-0.059	0.000	0.000	0.000	0.000
24	B	292	PHE	0	0.011	-0.017	25.118	0.014	0.014	0.000	0.000	0.000	0.000
25	B	293	GLU	-1	-0.775	-0.886	25.792	0.250	0.250	0.000	0.000	0.000	0.000
26	B	294	ASP	-1	-0.762	-0.857	21.023	0.438	0.438	0.000	0.000	0.000	0.000
27	B	295	ILE	0	-0.027	-0.001	21.218	0.027	0.027	0.000	0.000	0.000	0.000
28	B	296	ILE	0	-0.030	-0.032	22.898	-0.010	-0.010	0.000	0.000	0.000	0.000
29	B	297	ASN	0	-0.014	-0.013	20.061	-0.009	-0.009	0.000	0.000	0.000	0.000
30	B	298	SER	0	-0.021	-0.023	18.469	0.036	0.036	0.000	0.000	0.000	0.000
31	B	299	LEU	0	-0.087	-0.041	18.935	-0.012	-0.012	0.000	0.000	0.000	0.000
32	B	300	GLY	0	0.008	0.012	19.958	-0.044	-0.044	0.000	0.000	0.000	0.000
33	B	301	VAL	0	-0.013	0.022	13.597	-0.014	-0.014	0.000	0.000	0.000	0.000
34	B	302	SER	0	0.049	0.014	14.218	-0.049	-0.049	0.000	0.000	0.000	0.000
35	B	303	GLN	0	0.074	0.022	16.344	0.008	0.008	0.000	0.000	0.000	0.000
36	B	304	ASN	0	-0.013	0.000	15.685	-0.027	-0.027	0.000	0.000	0.000	0.000
37	B	305	TRP	0	0.043	-0.005	12.684	-0.009	-0.009	0.000	0.000	0.000	0.000
38	B	306	ASN	0	-0.027	-0.013	18.291	-0.029	-0.029	0.000	0.000	0.000	0.000
39	B	307	LYS	1	0.915	0.950	21.002	-0.077	-0.077	0.000	0.000	0.000	0.000
40	B	308	ILE	0	-0.015	-0.001	18.025	-0.013	-0.013	0.000	0.000	0.000	0.000
41	B	309	ILE	0	0.040	0.020	20.299	-0.015	-0.015	0.000	0.000	0.000	0.000
42	B	310	ARG	1	0.797	0.869	23.800	-0.131	-0.131	0.000	0.000	0.000	0.000
43	B	311	LYS	1	0.960	1.002	24.979	-0.116	-0.116	0.000	0.000	0.000	0.000
44	B	312	SER	0	0.026	0.024	26.743	-0.007	-0.007	0.000	0.000	0.000	0.000
45	B	313	THR	0	0.010	0.000	28.456	0.002	0.002	0.000	0.000	0.000	0.000
46	B	314	SER	0	0.007	-0.008	30.006	0.003	0.003	0.000	0.000	0.000	0.000
47	B	315	LEU	0	0.027	0.029	25.165	-0.001	-0.001	0.000	0.000	0.000	0.000
48	B	316	TRP	0	0.078	0.018	26.587	-0.001	-0.001	0.000	0.000	0.000	0.000
49	B	317	LYS	1	0.883	0.962	31.706	-0.116	-0.116	0.000	0.000	0.000	0.000
50	B	318	LYS	1	0.906	0.953	30.130	-0.200	-0.200	0.000	0.000	0.000	0.000
51	B	319	LEU	0	0.028	0.032	28.288	-0.004	-0.004	0.000	0.000	0.000	0.000
52	B	320	LEU	0	-0.005	-0.005	32.586	-0.005	-0.005	0.000	0.000	0.000	0.000
53	B	321	ILE	0	-0.029	-0.013	36.197	-0.006	-0.006	0.000	0.000	0.000	0.000
54	B	322	SER	0	-0.066	-0.030	33.485	0.001	0.001	0.000	0.000	0.000	0.000
55	B	323	GLU	-1	-0.780	-0.860	34.428	0.169	0.169	0.000	0.000	0.000	0.000
56	B	324	ASN	0	-0.019	-0.008	37.046	-0.009	-0.009	0.000	0.000	0.000	0.000
57	B	325	PHE	0	0.008	0.009	36.141	-0.007	-0.007	0.000	0.000	0.000	0.000
58	B	326	VAL	0	-0.062	-0.024	39.557	-0.007	-0.007	0.000	0.000	0.000	0.000
59	B	327	SER	0	0.043	0.007	40.955	0.006	0.006	0.000	0.000	0.000	0.000
60	B	328	PRO	0	-0.012	-0.039	40.584	-0.002	-0.002	0.000	0.000	0.000	0.000
61	B	329	LYS	1	0.874	0.942	42.316	-0.083	-0.083	0.000	0.000	0.000	0.000
62	B	330	GLY	0	0.045	0.031	45.314	-0.004	-0.004	0.000	0.000	0.000	0.000
63	B	331	PHE	0	0.030	-0.004	37.383	-0.001	-0.001	0.000	0.000	0.000	0.000
64	B	332	ASN	0	0.043	0.009	42.512	0.003	0.003	0.000	0.000	0.000	0.000
65	B	333	SER	0	0.023	0.028	44.423	-0.002	-0.002	0.000	0.000	0.000	0.000
66	B	334	LEU	0	0.000	-0.004	39.928	-0.003	-0.003	0.000	0.000	0.000	0.000
67	B	335	ASN	0	-0.009	-0.028	39.701	0.000	0.000	0.000	0.000	0.000	0.000
68	B	336	LEU	0	0.031	0.024	41.717	-0.002	-0.002	0.000	0.000	0.000	0.000
69	B	337	LYS	1	1.010	1.008	44.623	-0.081	-0.081	0.000	0.000	0.000	0.000
70	B	338	LEU	0	-0.027	-0.025	38.606	-0.001	-0.001	0.000	0.000	0.000	0.000
71	B	339	SER	0	-0.039	-0.021	41.540	-0.001	-0.001	0.000	0.000	0.000	0.000
72	B	340	GLN	0	-0.010	-0.003	42.884	-0.002	-0.002	0.000	0.000	0.000	0.000
73	B	341	LYS	1	0.804	0.896	40.488	-0.088	-0.088	0.000	0.000	0.000	0.000
74	B	342	TYR	0	0.013	-0.004	38.750	0.001	0.001	0.000	0.000	0.000	0.000
75	B	343	PRO	0	0.060	0.030	40.204	0.002	0.002	0.000	0.000	0.000	0.000
76	B	344	LYS	1	0.933	0.965	39.427	-0.036	-0.036	0.000	0.000	0.000	0.000
77	B	345	LEU	0	-0.004	0.010	34.282	0.001	0.001	0.000	0.000	0.000	0.000
78	B	346	SER	0	0.032	0.016	31.808	0.000	0.000	0.000	0.000	0.000	0.000
79	B	347	GLN	0	0.052	0.018	34.695	-0.001	-0.001	0.000	0.000	0.000	0.000
80	B	348	GLN	0	-0.002	-0.017	29.963	-0.002	-0.002	0.000	0.000	0.000	0.000
81	B	349	ASP	-1	-0.745	-0.836	30.101	0.126	0.126	0.000	0.000	0.000	0.000
82	B	350	ARG	1	0.880	0.966	32.505	-0.067	-0.067	0.000	0.000	0.000	0.000
83	B	351	LEU	0	0.000	-0.001	34.039	0.002	0.002	0.000	0.000	0.000	0.000
84	B	352	ARG	1	0.883	0.941	28.044	-0.146	-0.146	0.000	0.000	0.000	0.000
85	B	353	LEU	0	-0.007	-0.005	32.378	0.006	0.006	0.000	0.000	0.000	0.000
86	B	354	SER	0	0.045	0.023	34.749	-0.003	-0.003	0.000	0.000	0.000	0.000
87	B	355	PHE	0	-0.009	-0.005	31.857	-0.001	-0.001	0.000	0.000	0.000	0.000
88	B	356	LEU	0	-0.011	-0.014	30.122	0.003	0.003	0.000	0.000	0.000	0.000
89	B	357	GLU	-1	-0.828	-0.894	34.175	0.092	0.092	0.000	0.000	0.000	0.000
90	B	358	ASN	0	-0.048	-0.044	37.914	-0.005	-0.005	0.000	0.000	0.000	0.000
91	B	359	ILE	0	-0.011	0.007	33.009	-0.001	-0.001	0.000	0.000	0.000	0.000
92	B	360	PHE	0	-0.011	0.010	36.226	0.003	0.003	0.000	0.000	0.000	0.000
93	B	361	ILE	0	0.019	0.014	37.211	-0.002	-0.002	0.000	0.000	0.000	0.000
94	B	362	LEU	0	-0.024	-0.014	38.571	-0.004	-0.004	0.000	0.000	0.000	0.000
95	B	363	LYS	1	0.852	0.917	31.737	-0.196	-0.196	0.000	0.000	0.000	0.000
96	B	364	ASN	0	-0.053	-0.030	38.300	0.003	0.003	0.000	0.000	0.000	0.000
97	B	365	TRP	0	-0.011	-0.024	41.461	-0.004	-0.004	0.000	0.000	0.000	0.000
98	B	366	TYR	0	-0.076	-0.057	38.872	-0.001	-0.001	0.000	0.000	0.000	0.000
99	B	367	ASN	0	0.022	0.023	40.185	0.003	0.003	0.000	0.000	0.000	0.000
100	B	368	PRO	0	0.016	0.004	41.903	-0.005	-0.005	0.000	0.000	0.000	0.000
101	B	369	LYS	1	0.913	0.953	39.563	-0.128	-0.128	0.000	0.000	0.000	0.000
102	B	370	PHE	0	-0.035	0.008	42.660	-0.001	-0.001	0.000	0.000	0.000	0.000
103	B	371	VAL	0	0.020	-0.001	44.540	-0.002	-0.002	0.000	0.000	0.000	0.000
104	B	372	PRO	0	-0.025	0.001	47.805	0.000	0.000	0.000	0.000	0.000	0.000
105	B	373	GLN	0	-0.006	-0.009	48.459	-0.003	-0.003	0.000	0.000	0.000	0.000
106	B	374	ARG	1	0.765	0.831	50.902	-0.055	-0.055	0.000	0.000	0.000	0.000
107	B	375	THR	0	-0.063	-0.038	54.525	-0.001	-0.001	0.000	0.000	0.000	0.000
108	B	376	THR	0	-0.001	-0.009	57.322	0.001	0.001	0.000	0.000	0.000	0.000
109	B	377	LEU	0	-0.047	-0.017	60.037	-0.002	-0.002	0.000	0.000	0.000	0.000
110	B	378	ARG	1	0.963	0.981	63.510	-0.034	-0.034	0.000	0.000	0.000	0.000
111	B	379	GLY	0	0.036	0.036	66.912	0.000	0.000	0.000	0.000	0.000	0.000
112	B	380	HIS	0	-0.063	-0.033	67.875	0.000	0.000	0.000	0.000	0.000	0.000
113	B	381	MET	0	-0.025	-0.019	71.182	0.000	0.000	0.000	0.000	0.000	0.000
114	B	382	THR	0	-0.015	0.002	73.003	-0.001	-0.001	0.000	0.000	0.000	0.000
115	B	383	SER	0	-0.029	-0.030	71.827	0.000	0.000	0.000	0.000	0.000	0.000
116	B	384	VAL	0	0.034	0.024	70.418	0.001	0.001	0.000	0.000	0.000	0.000
117	B	385	ILE	0	-0.041	-0.018	66.160	-0.001	-0.001	0.000	0.000	0.000	0.000
118	B	386	THR	0	-0.019	-0.033	68.747	0.001	0.001	0.000	0.000	0.000	0.000
119	B	387	CYS	0	-0.093	-0.036	66.198	0.001	0.001	0.000	0.000	0.000	0.000
120	B	388	LEU	0	0.021	0.011	59.323	0.000	0.000	0.000	0.000	0.000	0.000
121	B	389	GLN	0	-0.041	-0.018	60.490	0.001	0.001	0.000	0.000	0.000	0.000
122	B	390	PHE	0	-0.032	-0.024	52.075	0.000	0.000	0.000	0.000	0.000	0.000
123	B	391	GLU	-1	-0.797	-0.886	54.782	0.063	0.063	0.000	0.000	0.000	0.000
124	B	392	ASP	-1	-0.823	-0.880	54.567	0.046	0.046	0.000	0.000	0.000	0.000
125	B	393	ASN	0	-0.028	-0.007	52.030	0.001	0.001	0.000	0.000	0.000	0.000
126	B	394	TYR	0	0.059	0.058	54.863	-0.001	-0.001	0.000	0.000	0.000	0.000
127	B	395	VAL	0	-0.042	-0.032	57.299	0.003	0.003	0.000	0.000	0.000	0.000
128	B	396	ILE	0	0.000	0.000	59.812	-0.002	-0.002	0.000	0.000	0.000	0.000
129	B	397	THR	0	-0.018	-0.030	63.365	0.002	0.002	0.000	0.000	0.000	0.000
130	B	398	GLY	0	0.085	0.024	65.878	-0.002	-0.002	0.000	0.000	0.000	0.000
131	B	399	ALA	0	-0.020	-0.004	69.378	0.001	0.001	0.000	0.000	0.000	0.000
132	B	400	ASP	-1	-0.795	-0.903	72.087	0.032	0.032	0.000	0.000	0.000	0.000
133	B	401	ASP	-1	-0.739	-0.869	73.981	0.033	0.033	0.000	0.000	0.000	0.000
134	B	402	LYS	1	0.839	0.921	76.244	-0.028	-0.028	0.000	0.000	0.000	0.000
135	B	403	MET	0	-0.049	0.008	73.052	-0.001	-0.001	0.000	0.000	0.000	0.000
136	B	404	ILE	0	0.021	0.007	68.234	0.001	0.001	0.000	0.000	0.000	0.000
137	B	405	ARG	1	0.810	0.899	67.531	-0.037	-0.037	0.000	0.000	0.000	0.000
138	B	406	VAL	0	0.022	0.011	63.197	0.002	0.002	0.000	0.000	0.000	0.000
139	B	407	TYR	0	-0.001	-0.018	61.032	-0.001	-0.001	0.000	0.000	0.000	0.000
140	B	408	ASP	-1	-0.757	-0.857	56.182	0.048	0.048	0.000	0.000	0.000	0.000
141	B	409	SER	0	-0.020	-0.044	54.066	0.002	0.002	0.000	0.000	0.000	0.000
142	B	410	ILE	0	-0.034	-0.011	50.859	0.003	0.003	0.000	0.000	0.000	0.000
143	B	411	ASN	0	-0.073	-0.068	52.930	0.002	0.002	0.000	0.000	0.000	0.000
144	B	412	LYS	1	0.801	0.921	50.973	-0.063	-0.063	0.000	0.000	0.000	0.000
145	B	413	LYS	1	0.948	0.962	57.026	-0.044	-0.044	0.000	0.000	0.000	0.000
146	B	414	PHE	0	0.012	0.000	60.683	0.001	0.001	0.000	0.000	0.000	0.000
147	B	415	LEU	0	-0.052	-0.015	60.581	0.000	0.000	0.000	0.000	0.000	0.000
148	B	416	LEU	0	0.025	0.016	64.760	-0.002	-0.002	0.000	0.000	0.000	0.000
149	B	417	GLN	0	0.010	-0.012	67.967	0.002	0.002	0.000	0.000	0.000	0.000
150	B	418	LEU	0	0.004	0.029	68.020	-0.001	-0.001	0.000	0.000	0.000	0.000
151	B	419	SER	0	0.017	-0.010	71.873	0.000	0.000	0.000	0.000	0.000	0.000
152	B	420	GLY	0	0.022	-0.006	75.464	-0.001	-0.001	0.000	0.000	0.000	0.000
153	B	421	HIS	0	-0.047	0.001	74.360	0.001	0.001	0.000	0.000	0.000	0.000
154	B	422	ASP	-1	-0.788	-0.874	78.192	0.026	0.026	0.000	0.000	0.000	0.000
155	B	423	GLY	0	-0.030	-0.019	79.915	-0.001	-0.001	0.000	0.000	0.000	0.000
156	B	424	GLY	0	0.020	0.032	76.903	0.000	0.000	0.000	0.000	0.000	0.000
157	B	425	VAL	0	0.004	0.007	71.500	0.000	0.000	0.000	0.000	0.000	0.000
158	B	426	TRP	0	-0.087	-0.047	71.894	0.002	0.002	0.000	0.000	0.000	0.000
159	B	427	ALA	0	-0.030	-0.012	69.150	0.001	0.001	0.000	0.000	0.000	0.000
160	B	428	LEU	0	0.027	0.002	65.934	-0.001	-0.001	0.000	0.000	0.000	0.000
161	B	429	LYS	1	0.810	0.915	60.952	-0.047	-0.047	0.000	0.000	0.000	0.000
162	B	430	TYR	0	-0.036	-0.045	58.584	-0.002	-0.002	0.000	0.000	0.000	0.000
163	B	431	ALA	0	-0.018	-0.004	62.141	0.001	0.001	0.000	0.000	0.000	0.000
164	B	432	HIS	0	0.021	-0.021	59.242	0.003	0.003	0.000	0.000	0.000	0.000
165	B	433	GLY	0	0.056	0.048	58.903	-0.002	-0.002	0.000	0.000	0.000	0.000
166	B	434	GLY	0	-0.001	-0.005	60.272	-0.002	-0.002	0.000	0.000	0.000	0.000
167	B	435	ILE	0	0.012	0.024	62.817	-0.001	-0.001	0.000	0.000	0.000	0.000
168	B	436	LEU	0	-0.046	-0.029	63.914	0.002	0.002	0.000	0.000	0.000	0.000
169	B	437	VAL	0	0.016	0.006	66.240	-0.002	-0.002	0.000	0.000	0.000	0.000
170	B	438	SER	0	-0.024	-0.028	68.448	0.002	0.002	0.000	0.000	0.000	0.000
171	B	439	GLY	0	0.050	0.023	71.121	-0.001	-0.001	0.000	0.000	0.000	0.000
172	B	440	SER	0	0.034	0.017	73.644	0.001	0.001	0.000	0.000	0.000	0.000
173	B	441	THR	0	-0.024	-0.040	76.447	-0.001	-0.001	0.000	0.000	0.000	0.000
174	B	442	ASP	-1	-0.735	-0.824	79.462	0.029	0.029	0.000	0.000	0.000	0.000
175	B	443	ARG	1	0.896	0.961	80.189	-0.027	-0.027	0.000	0.000	0.000	0.000
176	B	444	THR	0	-0.025	-0.020	78.681	0.000	0.000	0.000	0.000	0.000	0.000
177	B	445	VAL	0	-0.033	-0.025	73.458	0.001	0.001	0.000	0.000	0.000	0.000
178	B	446	ARG	1	0.823	0.901	74.183	-0.029	-0.029	0.000	0.000	0.000	0.000
179	B	447	VAL	0	0.010	0.004	69.902	0.002	0.002	0.000	0.000	0.000	0.000
180	B	448	TRP	0	0.010	0.002	69.156	-0.001	-0.001	0.000	0.000	0.000	0.000
181	B	449	ASP	-1	-0.748	-0.863	66.199	0.033	0.033	0.000	0.000	0.000	0.000
182	B	450	ILE	0	-0.008	-0.014	62.922	-0.001	-0.001	0.000	0.000	0.000	0.000
183	B	451	LYS	1	0.783	0.863	62.285	-0.034	-0.034	0.000	0.000	0.000	0.000
184	B	452	LYS	1	0.790	0.890	65.791	-0.027	-0.027	0.000	0.000	0.000	0.000
185	B	453	GLY	0	-0.015	0.003	68.630	-0.001	-0.001	0.000	0.000	0.000	0.000
186	B	454	CYS	0	-0.032	-0.015	70.145	0.000	0.000	0.000	0.000	0.000	0.000
187	B	455	CYS	0	-0.041	-0.015	71.700	0.001	0.001	0.000	0.000	0.000	0.000
188	B	456	THR	0	0.017	-0.017	71.129	-0.001	-0.001	0.000	0.000	0.000	0.000
189	B	457	HIS	0	0.052	0.028	72.625	0.000	0.000	0.000	0.000	0.000	0.000
190	B	458	VAL	0	0.011	0.005	75.766	0.001	0.001	0.000	0.000	0.000	0.000
191	B	459	PHE	0	-0.040	-0.012	73.993	-0.001	-0.001	0.000	0.000	0.000	0.000
192	B	460	GLU	-1	-0.827	-0.920	79.068	0.025	0.025	0.000	0.000	0.000	0.000
193	B	461	GLY	0	0.108	0.038	81.884	0.000	0.000	0.000	0.000	0.000	0.000
194	B	462	HIS	0	-0.104	-0.038	77.219	0.001	0.001	0.000	0.000	0.000	0.000
195	B	463	ASN	0	-0.009	-0.029	81.638	-0.001	-0.001	0.000	0.000	0.000	0.000
196	B	464	SER	0	-0.028	-0.019	81.712	0.000	0.000	0.000	0.000	0.000	0.000
197	B	465	THR	0	0.000	0.002	76.794	0.000	0.000	0.000	0.000	0.000	0.000
198	B	466	VAL	0	0.068	0.052	73.790	0.001	0.001	0.000	0.000	0.000	0.000
199	B	467	ARG	1	0.877	0.946	70.611	-0.039	-0.039	0.000	0.000	0.000	0.000
200	B	468	CYS	0	-0.074	-0.022	69.316	0.001	0.001	0.000	0.000	0.000	0.000
201	B	469	LEU	0	0.044	0.015	67.798	-0.001	-0.001	0.000	0.000	0.000	0.000
202	B	470	ASP	-1	-0.804	-0.887	63.599	0.049	0.049	0.000	0.000	0.000	0.000
203	B	471	ILE	0	-0.020	-0.019	63.965	-0.002	-0.002	0.000	0.000	0.000	0.000
204	B	472	VAL	0	-0.019	0.014	62.748	0.002	0.002	0.000	0.000	0.000	0.000
205	B	473	GLU	-1	-0.886	-0.967	60.603	0.041	0.041	0.000	0.000	0.000	0.000
206	B	474	TYR	0	-0.011	-0.014	62.114	0.002	0.002	0.000	0.000	0.000	0.000
207	B	475	LYS	1	0.909	0.946	63.036	-0.039	-0.039	0.000	0.000	0.000	0.000
208	B	476	ASN	0	0.011	0.018	59.589	0.000	0.000	0.000	0.000	0.000	0.000
209	B	477	ILE	0	0.036	0.036	62.734	-0.001	-0.001	0.000	0.000	0.000	0.000
210	B	478	LYS	1	0.856	0.926	59.895	-0.042	-0.042	0.000	0.000	0.000	0.000
211	B	479	TYR	0	-0.011	-0.006	65.696	-0.002	-0.002	0.000	0.000	0.000	0.000
212	B	480	ILE	0	0.027	0.020	67.325	0.002	0.002	0.000	0.000	0.000	0.000
213	B	481	VAL	0	-0.016	-0.010	68.783	-0.001	-0.001	0.000	0.000	0.000	0.000
214	B	482	THR	0	0.004	0.001	70.166	0.001	0.001	0.000	0.000	0.000	0.000
215	B	483	GLY	0	0.041	0.009	72.869	-0.001	-0.001	0.000	0.000	0.000	0.000
216	B	484	SER	0	-0.017	-0.015	74.347	0.000	0.000	0.000	0.000	0.000	0.000
217	B	485	ARG	1	0.940	0.952	77.242	-0.033	-0.033	0.000	0.000	0.000	0.000
218	B	486	ASP	-1	-0.755	-0.827	79.771	0.030	0.030	0.000	0.000	0.000	0.000
219	B	487	ASN	0	-0.021	-0.007	79.239	0.000	0.000	0.000	0.000	0.000	0.000
220	B	488	THR	0	-0.071	-0.046	78.803	0.000	0.000	0.000	0.000	0.000	0.000
221	B	489	LEU	0	0.019	-0.008	72.061	0.001	0.001	0.000	0.000	0.000	0.000
222	B	490	HIS	1	0.788	0.899	75.338	-0.031	-0.031	0.000	0.000	0.000	0.000
223	B	491	VAL	0	0.026	0.016	71.754	0.001	0.001	0.000	0.000	0.000	0.000
224	B	492	TRP	0	0.026	-0.013	72.668	-0.002	-0.002	0.000	0.000	0.000	0.000
225	B	493	LYS	1	0.815	0.917	70.788	-0.027	-0.027	0.000	0.000	0.000	0.000
226	B	494	LEU	0	0.012	-0.010	65.652	-0.001	-0.001	0.000	0.000	0.000	0.000
227	B	495	PRO	0	-0.043	-0.022	69.604	0.000	0.000	0.000	0.000	0.000	0.000
228	B	496	LYS	1	0.895	0.963	67.775	-0.025	-0.025	0.000	0.000	0.000	0.000
229	B	497	GLU	-1	-0.832	-0.915	63.874	0.033	0.033	0.000	0.000	0.000	0.000
230	B	498	SER	0	0.006	0.017	68.313	0.000	0.000	0.000	0.000	0.000	0.000
231	B	499	SER	0	-0.064	-0.058	68.056	0.001	0.001	0.000	0.000	0.000	0.000
232	B	500	VAL	0	0.045	0.042	69.912	0.000	0.000	0.000	0.000	0.000	0.000
233	B	501	PRO	0	-0.053	-0.010	68.488	0.000	0.000	0.000	0.000	0.000	0.000
234	B	502	ASP	-1	-0.912	-0.979	70.357	0.016	0.016	0.000	0.000	0.000	0.000
235	B	503	HIS	0	-0.035	-0.026	73.515	-0.001	-0.001	0.000	0.000	0.000	0.000
236	B	504	GLY	0	-0.027	-0.016	75.008	0.001	0.001	0.000	0.000	0.000	0.000
237	B	505	GLU	-1	-0.897	-0.926	76.049	0.019	0.019	0.000	0.000	0.000	0.000
238	B	506	GLU	-1	-0.769	-0.865	72.609	0.025	0.025	0.000	0.000	0.000	0.000
239	B	507	HIS	0	-0.080	-0.038	76.083	0.000	0.000	0.000	0.000	0.000	0.000
240	B	508	ASP	-1	-0.881	-0.936	78.316	0.021	0.021	0.000	0.000	0.000	0.000
241	B	509	TYR	0	-0.148	-0.073	73.474	0.001	0.001	0.000	0.000	0.000	0.000
242	B	510	PRO	0	-0.074	-0.035	77.139	0.000	0.000	0.000	0.000	0.000	0.000
243	B	511	LEU	0	0.071	0.008	77.527	0.000	0.000	0.000	0.000	0.000	0.000
244	B	512	VAL	0	-0.012	-0.009	79.259	0.001	0.001	0.000	0.000	0.000	0.000
245	B	513	PHE	0	-0.015	-0.016	78.645	0.000	0.000	0.000	0.000	0.000	0.000
246	B	514	HIS	0	0.046	0.015	82.713	0.001	0.001	0.000	0.000	0.000	0.000
247	B	515	THR	0	-0.023	-0.020	85.473	0.000	0.000	0.000	0.000	0.000	0.000
248	B	516	PRO	0	-0.054	-0.037	81.911	0.000	0.000	0.000	0.000	0.000	0.000
249	B	517	GLU	-1	-0.905	-0.967	82.605	0.024	0.024	0.000	0.000	0.000	0.000
250	B	518	GLU	-1	-0.883	-0.910	84.973	0.020	0.020	0.000	0.000	0.000	0.000
251	B	519	ASN	0	-0.014	0.001	78.321	0.000	0.000	0.000	0.000	0.000	0.000
252	B	520	PRO	0	0.028	0.021	78.471	0.001	0.001	0.000	0.000	0.000	0.000
253	B	521	TYR	0	0.047	0.023	73.063	0.001	0.001	0.000	0.000	0.000	0.000
254	B	522	PHE	0	-0.031	0.009	75.352	0.002	0.002	0.000	0.000	0.000	0.000
255	B	523	VAL	0	-0.042	-0.023	73.610	0.000	0.000	0.000	0.000	0.000	0.000
256	B	524	GLY	0	0.071	0.024	77.035	0.000	0.000	0.000	0.000	0.000	0.000
257	B	525	VAL	0	-0.064	-0.035	77.998	0.001	0.001	0.000	0.000	0.000	0.000
258	B	526	LEU	0	-0.010	0.013	73.482	0.000	0.000	0.000	0.000	0.000	0.000
259	B	527	ARG	1	0.976	0.961	77.837	-0.027	-0.027	0.000	0.000	0.000	0.000
260	B	528	GLY	0	0.053	0.018	79.170	0.000	0.000	0.000	0.000	0.000	0.000
261	B	529	HIS	1	0.770	0.882	73.326	-0.037	-0.037	0.000	0.000	0.000	0.000
262	B	530	MET	0	-0.001	-0.002	78.887	-0.001	-0.001	0.000	0.000	0.000	0.000
263	B	531	ALA	0	-0.006	0.003	79.237	-0.001	-0.001	0.000	0.000	0.000	0.000
264	B	532	SER	0	0.010	0.012	76.591	0.000	0.000	0.000	0.000	0.000	0.000
265	B	533	VAL	0	-0.021	-0.001	72.626	0.001	0.001	0.000	0.000	0.000	0.000
266	B	534	ARG	1	0.862	0.940	68.407	-0.044	-0.044	0.000	0.000	0.000	0.000
267	B	535	THR	0	-0.038	-0.014	66.543	0.001	0.001	0.000	0.000	0.000	0.000
268	B	536	VAL	0	0.037	0.010	67.328	-0.001	-0.001	0.000	0.000	0.000	0.000
269	B	537	SER	0	0.005	0.027	61.830	0.002	0.002	0.000	0.000	0.000	0.000
270	B	538	GLY	0	0.042	0.015	63.386	-0.001	-0.001	0.000	0.000	0.000	0.000
271	B	539	HIS	0	-0.014	-0.007	57.146	0.001	0.001	0.000	0.000	0.000	0.000
272	B	540	GLY	0	0.045	0.031	61.341	-0.001	-0.001	0.000	0.000	0.000	0.000
273	B	541	ASN	0	-0.048	-0.041	62.624	0.000	0.000	0.000	0.000	0.000	0.000
274	B	542	ILE	0	-0.002	0.021	63.869	-0.001	-0.001	0.000	0.000	0.000	0.000
275	B	543	VAL	0	0.013	-0.007	64.797	0.001	0.001	0.000	0.000	0.000	0.000
276	B	544	VAL	0	0.018	0.014	64.833	-0.001	-0.001	0.000	0.000	0.000	0.000
277	B	545	SER	0	0.009	0.004	67.519	0.000	0.000	0.000	0.000	0.000	0.000
278	B	546	GLY	0	0.044	0.018	70.187	0.000	0.000	0.000	0.000	0.000	0.000
279	B	547	SER	0	-0.011	-0.021	71.114	-0.001	-0.001	0.000	0.000	0.000	0.000
280	B	548	TYR	0	-0.038	-0.039	73.543	0.001	0.001	0.000	0.000	0.000	0.000
281	B	549	ASP	-1	-0.668	-0.792	76.574	0.036	0.036	0.000	0.000	0.000	0.000
282	B	550	ASN	0	-0.015	0.003	74.501	0.000	0.000	0.000	0.000	0.000	0.000
283	B	551	THR	0	-0.031	-0.030	73.691	0.001	0.001	0.000	0.000	0.000	0.000
284	B	552	LEU	0	-0.054	-0.052	67.463	0.001	0.001	0.000	0.000	0.000	0.000
285	B	553	ILE	0	-0.029	0.002	71.475	0.000	0.000	0.000	0.000	0.000	0.000
286	B	554	VAL	0	0.013	0.009	67.307	0.001	0.001	0.000	0.000	0.000	0.000
287	B	555	TRP	0	0.011	-0.019	69.551	-0.002	-0.002	0.000	0.000	0.000	0.000
288	B	556	ASP	-1	-0.732	-0.853	68.987	0.038	0.038	0.000	0.000	0.000	0.000
289	B	557	VAL	0	-0.013	-0.030	68.561	-0.001	-0.001	0.000	0.000	0.000	0.000
290	B	558	ALA	0	-0.032	-0.016	69.334	-0.001	-0.001	0.000	0.000	0.000	0.000
291	B	559	GLN	0	-0.049	-0.033	71.149	-0.002	-0.002	0.000	0.000	0.000	0.000
292	B	560	MET	0	-0.043	0.009	73.757	0.000	0.000	0.000	0.000	0.000	0.000
293	B	561	LYS	1	0.924	0.971	74.286	-0.033	-0.033	0.000	0.000	0.000	0.000
294	B	562	CYS	0	-0.015	-0.007	73.654	0.001	0.001	0.000	0.000	0.000	0.000
295	B	563	LEU	0	-0.071	-0.022	68.703	-0.001	-0.001	0.000	0.000	0.000	0.000
296	B	564	TYR	0	0.018	-0.011	67.399	-0.001	-0.001	0.000	0.000	0.000	0.000
297	B	565	ILE	0	0.026	0.004	72.124	0.000	0.000	0.000	0.000	0.000	0.000
298	B	566	LEU	0	0.014	0.029	67.291	0.000	0.000	0.000	0.000	0.000	0.000
299	B	567	SER	0	0.025	-0.007	71.367	-0.001	-0.001	0.000	0.000	0.000	0.000
300	B	568	GLY	0	0.034	0.002	72.799	0.000	0.000	0.000	0.000	0.000	0.000
301	B	569	HIS	1	0.703	0.850	67.354	-0.047	-0.047	0.000	0.000	0.000	0.000
302	B	570	THR	0	0.033	0.003	72.427	-0.001	-0.001	0.000	0.000	0.000	0.000
303	B	571	ASP	-1	-0.835	-0.912	74.040	0.038	0.038	0.000	0.000	0.000	0.000
304	B	572	ARG	1	0.914	0.959	73.619	-0.036	-0.036	0.000	0.000	0.000	0.000
305	B	573	ILE	0	-0.026	0.001	68.948	0.002	0.002	0.000	0.000	0.000	0.000
306	B	574	TYR	0	-0.026	-0.034	68.661	-0.002	-0.002	0.000	0.000	0.000	0.000
307	B	575	SER	0	-0.054	-0.024	63.869	0.001	0.001	0.000	0.000	0.000	0.000
308	B	576	THR	0	-0.026	-0.036	64.230	0.000	0.000	0.000	0.000	0.000	0.000
309	B	577	ILE	0	-0.002	0.001	58.042	0.000	0.000	0.000	0.000	0.000	0.000
310	B	578	TYR	0	0.008	0.013	61.295	0.000	0.000	0.000	0.000	0.000	0.000
311	B	579	ASP	-1	-0.815	-0.902	55.491	0.070	0.070	0.000	0.000	0.000	0.000
312	B	580	HIS	0	0.026	-0.002	54.807	0.000	0.000	0.000	0.000	0.000	0.000
313	B	581	GLU	-1	-0.902	-0.925	50.284	0.081	0.081	0.000	0.000	0.000	0.000
314	B	582	ARG	1	0.795	0.872	50.231	-0.076	-0.076	0.000	0.000	0.000	0.000
315	B	583	LYS	1	0.810	0.904	55.530	-0.052	-0.052	0.000	0.000	0.000	0.000
316	B	584	ARG	1	0.868	0.922	53.959	-0.070	-0.070	0.000	0.000	0.000	0.000
317	B	585	CYS	0	-0.037	0.005	60.573	-0.001	-0.001	0.000	0.000	0.000	0.000
318	B	586	ILE	0	0.033	0.021	57.959	0.001	0.001	0.000	0.000	0.000	0.000
319	B	587	SER	0	0.019	0.018	62.048	-0.002	-0.002	0.000	0.000	0.000	0.000
320	B	588	ALA	0	0.027	0.012	63.866	0.001	0.001	0.000	0.000	0.000	0.000
321	B	589	SER	0	0.035	0.002	65.913	-0.002	-0.002	0.000	0.000	0.000	0.000
322	B	590	MET	0	-0.002	-0.003	68.946	0.001	0.001	0.000	0.000	0.000	0.000
323	B	591	ASP	-1	-0.687	-0.788	69.885	0.046	0.046	0.000	0.000	0.000	0.000
324	B	592	THR	0	-0.057	-0.012	67.743	0.001	0.001	0.000	0.000	0.000	0.000
325	B	593	THR	0	-0.066	-0.055	65.931	0.002	0.002	0.000	0.000	0.000	0.000
326	B	594	ILE	0	-0.024	-0.023	60.579	-0.001	-0.001	0.000	0.000	0.000	0.000
327	B	595	ARG	1	0.904	0.966	64.138	-0.046	-0.046	0.000	0.000	0.000	0.000
328	B	596	ILE	0	-0.015	-0.001	59.242	0.000	0.000	0.000	0.000	0.000	0.000
329	B	597	TRP	0	0.020	-0.014	62.512	-0.001	-0.001	0.000	0.000	0.000	0.000
330	B	598	ASP	-1	-0.729	-0.852	62.324	0.054	0.054	0.000	0.000	0.000	0.000
331	B	599	LEU	0	-0.058	-0.033	62.421	-0.002	-0.002	0.000	0.000	0.000	0.000
332	B	600	GLU	-1	-0.861	-0.917	61.269	0.050	0.050	0.000	0.000	0.000	0.000
333	B	605	ASN	0	-0.066	-0.047	64.113	-0.002	-0.002	0.000	0.000	0.000	0.000
334	B	606	GLY	0	0.031	0.021	66.522	-0.002	-0.002	0.000	0.000	0.000	0.000
335	B	607	GLU	-1	-0.885	-0.938	66.514	0.043	0.043	0.000	0.000	0.000	0.000
336	B	608	LEU	0	-0.098	-0.043	66.019	0.001	0.001	0.000	0.000	0.000	0.000
337	B	625	MET	0	-0.034	-0.001	58.417	0.000	0.000	0.000	0.000	0.000	0.000
338	B	626	TYR	0	0.033	-0.002	57.331	0.001	0.001	0.000	0.000	0.000	0.000
339	B	627	THR	0	-0.009	-0.011	62.621	-0.002	-0.002	0.000	0.000	0.000	0.000
340	B	628	LEU	0	-0.013	0.001	58.590	0.001	0.001	0.000	0.000	0.000	0.000
341	B	629	GLN	0	0.044	0.023	62.144	-0.001	-0.001	0.000	0.000	0.000	0.000
342	B	630	GLY	0	0.008	-0.015	60.730	0.002	0.002	0.000	0.000	0.000	0.000
343	B	631	HIS	1	0.740	0.880	60.342	-0.059	-0.059	0.000	0.000	0.000	0.000
344	B	632	THR	0	0.014	-0.007	64.121	0.000	0.000	0.000	0.000	0.000	0.000
345	B	633	ALA	0	0.030	0.019	67.238	-0.002	-0.002	0.000	0.000	0.000	0.000
346	B	634	LEU	0	-0.003	-0.001	67.701	0.001	0.001	0.000	0.000	0.000	0.000
347	B	635	VAL	0	0.002	0.009	63.334	0.001	0.001	0.000	0.000	0.000	0.000
348	B	636	GLY	0	0.023	0.001	65.678	-0.001	-0.001	0.000	0.000	0.000	0.000
349	B	637	LEU	0	-0.059	-0.014	61.423	-0.001	-0.001	0.000	0.000	0.000	0.000
350	B	638	LEU	0	0.015	-0.001	59.669	0.002	0.002	0.000	0.000	0.000	0.000
351	B	639	ARG	1	0.848	0.919	55.195	-0.063	-0.063	0.000	0.000	0.000	0.000
352	B	640	LEU	0	0.006	0.004	53.211	0.001	0.001	0.000	0.000	0.000	0.000
353	B	641	SER	0	-0.047	-0.038	48.394	-0.002	-0.002	0.000	0.000	0.000	0.000
354	B	642	ASP	-1	-0.840	-0.912	46.327	0.087	0.087	0.000	0.000	0.000	0.000
355	B	643	LYS	1	0.887	0.948	41.537	-0.123	-0.123	0.000	0.000	0.000	0.000
356	B	644	PHE	0	-0.005	-0.004	45.705	0.001	0.001	0.000	0.000	0.000	0.000
357	B	645	LEU	0	0.042	0.043	50.374	-0.003	-0.003	0.000	0.000	0.000	0.000
358	B	646	VAL	0	-0.038	-0.026	52.387	0.002	0.002	0.000	0.000	0.000	0.000
359	B	647	SER	0	0.002	0.009	55.430	-0.003	-0.003	0.000	0.000	0.000	0.000
360	B	648	ALA	0	0.015	0.002	58.695	0.002	0.002	0.000	0.000	0.000	0.000
361	B	649	ALA	0	-0.007	-0.008	61.016	-0.002	-0.002	0.000	0.000	0.000	0.000
362	B	650	ALA	0	0.022	0.001	64.554	0.001	0.001	0.000	0.000	0.000	0.000
363	B	651	ASP	-1	-0.679	-0.796	64.681	0.055	0.055	0.000	0.000	0.000	0.000
364	B	652	GLY	0	0.076	0.060	63.416	0.000	0.000	0.000	0.000	0.000	0.000
365	B	653	SER	0	-0.059	-0.045	60.502	0.003	0.003	0.000	0.000	0.000	0.000
366	B	654	ILE	0	0.004	-0.026	55.844	-0.001	-0.001	0.000	0.000	0.000	0.000
367	B	655	ARG	1	0.841	0.907	55.791	-0.066	-0.066	0.000	0.000	0.000	0.000
368	B	656	GLY	0	0.046	0.027	52.490	-0.002	-0.002	0.000	0.000	0.000	0.000
369	B	657	TRP	0	-0.035	-0.028	53.038	0.001	0.001	0.000	0.000	0.000	0.000
370	B	658	ASP	-1	-0.766	-0.860	48.369	0.096	0.096	0.000	0.000	0.000	0.000
371	B	659	ALA	0	-0.038	-0.017	50.060	-0.004	-0.004	0.000	0.000	0.000	0.000
372	B	660	ASN	0	-0.019	-0.010	49.648	-0.007	-0.007	0.000	0.000	0.000	0.000
373	B	661	ASP	-1	-0.753	-0.846	49.811	0.087	0.087	0.000	0.000	0.000	0.000
374	B	662	TYR	0	-0.005	0.012	52.798	-0.003	-0.003	0.000	0.000	0.000	0.000
375	B	663	SER	0	-0.018	-0.033	50.879	0.000	0.000	0.000	0.000	0.000	0.000
376	B	664	ARG	1	0.846	0.897	52.442	-0.068	-0.068	0.000	0.000	0.000	0.000
377	B	665	LYS	1	0.817	0.888	46.761	-0.095	-0.095	0.000	0.000	0.000	0.000
378	B	666	PHE	0	0.010	0.010	48.892	0.003	0.003	0.000	0.000	0.000	0.000
379	B	667	SER	0	-0.002	-0.009	51.084	-0.005	-0.005	0.000	0.000	0.000	0.000
380	B	668	TYR	0	-0.065	-0.034	48.925	0.003	0.003	0.000	0.000	0.000	0.000
381	B	669	HIS	0	0.018	-0.015	55.593	0.000	0.000	0.000	0.000	0.000	0.000
382	B	670	HIS	0	0.005	0.049	58.241	0.005	0.005	0.000	0.000	0.000	0.000
383	B	671	THR	0	0.014	0.004	58.170	-0.002	-0.002	0.000	0.000	0.000	0.000
384	B	672	ASN	0	0.029	0.038	61.003	0.000	0.000	0.000	0.000	0.000	0.000
385	B	673	LEU	0	-0.030	-0.015	63.598	-0.002	-0.002	0.000	0.000	0.000	0.000
386	B	674	SER	0	-0.008	0.008	64.659	-0.001	-0.001	0.000	0.000	0.000	0.000
387	B	675	ALA	0	0.007	-0.003	64.751	0.002	0.002	0.000	0.000	0.000	0.000
388	B	676	ILE	0	-0.062	-0.030	60.249	0.000	0.000	0.000	0.000	0.000	0.000
389	B	677	THR	0	-0.003	-0.013	63.345	0.000	0.000	0.000	0.000	0.000	0.000
390	B	678	THR	0	-0.026	-0.009	59.703	0.000	0.000	0.000	0.000	0.000	0.000
391	B	679	PHE	0	-0.006	-0.012	55.390	0.002	0.002	0.000	0.000	0.000	0.000
392	B	680	TYR	0	-0.016	0.015	51.926	-0.003	-0.003	0.000	0.000	0.000	0.000
393	B	681	VAL	0	-0.003	-0.013	50.506	0.002	0.002	0.000	0.000	0.000	0.000
394	B	682	SER	0	0.024	0.010	46.882	0.001	0.001	0.000	0.000	0.000	0.000
395	B	683	ASP	-1	-0.751	-0.874	43.964	0.101	0.101	0.000	0.000	0.000	0.000
396	B	684	ASN	0	-0.028	-0.004	40.991	0.010	0.010	0.000	0.000	0.000	0.000
397	B	685	ILE	0	0.012	0.024	44.027	0.004	0.004	0.000	0.000	0.000	0.000
398	B	686	LEU	0	0.020	0.020	46.960	-0.003	-0.003	0.000	0.000	0.000	0.000
399	B	687	VAL	0	0.009	0.003	50.660	0.002	0.002	0.000	0.000	0.000	0.000
400	B	688	SER	0	-0.025	-0.047	53.154	-0.001	-0.001	0.000	0.000	0.000	0.000
401	B	689	GLY	0	0.008	-0.009	56.736	0.001	0.001	0.000	0.000	0.000	0.000
402	B	690	SER	0	-0.011	-0.011	59.980	0.000	0.000	0.000	0.000	0.000	0.000
403	B	691	GLU	-1	-0.801	-0.878	63.423	0.045	0.045	0.000	0.000	0.000	0.000
404	B	692	ASN	0	-0.045	-0.021	64.257	0.001	0.001	0.000	0.000	0.000	0.000
405	B	693	GLN	0	-0.056	-0.027	59.631	0.003	0.003	0.000	0.000	0.000	0.000
406	B	694	PHE	0	0.033	0.001	54.330	0.000	0.000	0.000	0.000	0.000	0.000
407	B	695	ASN	0	-0.048	-0.020	54.286	0.002	0.002	0.000	0.000	0.000	0.000
408	B	696	ILE	0	0.038	0.016	48.362	0.000	0.000	0.000	0.000	0.000	0.000
409	B	697	TYR	0	0.013	-0.002	48.578	0.002	0.002	0.000	0.000	0.000	0.000
410	B	698	ASN	0	0.040	0.020	40.773	0.001	0.001	0.000	0.000	0.000	0.000
411	B	699	LEU	0	-0.020	-0.011	45.143	0.001	0.001	0.000	0.000	0.000	0.000
412	B	700	ARG	1	0.751	0.847	36.359	-0.150	-0.150	0.000	0.000	0.000	0.000
413	B	701	SER	0	-0.031	-0.021	41.072	0.003	0.003	0.000	0.000	0.000	0.000
414	B	702	GLY	0	0.044	0.033	42.781	-0.002	-0.002	0.000	0.000	0.000	0.000
415	B	703	LYS	1	0.917	0.976	43.087	-0.119	-0.119	0.000	0.000	0.000	0.000
416	B	704	LEU	0	0.032	0.021	46.736	0.001	0.001	0.000	0.000	0.000	0.000
417	B	705	VAL	0	-0.077	-0.037	44.888	0.004	0.004	0.000	0.000	0.000	0.000
418	B	706	HIS	0	0.004	-0.015	46.328	-0.002	-0.002	0.000	0.000	0.000	0.000
419	B	707	ALA	0	0.036	0.012	50.524	-0.001	-0.001	0.000	0.000	0.000	0.000
420	B	708	ASN	0	0.009	0.002	53.938	-0.005	-0.005	0.000	0.000	0.000	0.000
421	B	709	ILE	0	0.023	0.017	50.194	-0.002	-0.002	0.000	0.000	0.000	0.000
422	B	710	LEU	0	0.009	0.005	54.716	-0.001	-0.001	0.000	0.000	0.000	0.000
423	B	711	LYS	1	0.886	0.945	58.249	-0.061	-0.061	0.000	0.000	0.000	0.000
424	B	712	ASP	-1	-0.789	-0.858	59.939	0.052	0.052	0.000	0.000	0.000	0.000
425	B	713	ALA	0	0.015	0.019	62.174	-0.002	-0.002	0.000	0.000	0.000	0.000
426	B	714	ASP	-1	-0.796	-0.904	63.901	0.045	0.045	0.000	0.000	0.000	0.000
427	B	715	GLN	0	-0.014	-0.024	65.896	0.002	0.002	0.000	0.000	0.000	0.000
428	B	716	ILE	0	-0.033	-0.009	59.908	0.001	0.001	0.000	0.000	0.000	0.000
429	B	717	TRP	0	0.030	0.032	63.319	0.001	0.001	0.000	0.000	0.000	0.000
430	B	718	SER	0	-0.031	-0.027	61.845	0.001	0.001	0.000	0.000	0.000	0.000
431	B	719	VAL	0	0.010	0.017	55.643	0.000	0.000	0.000	0.000	0.000	0.000
432	B	720	ASN	0	-0.001	-0.015	54.639	0.002	0.002	0.000	0.000	0.000	0.000
433	B	721	PHE	0	0.013	0.011	48.376	0.000	0.000	0.000	0.000	0.000	0.000
434	B	722	LYS	1	0.826	0.895	48.809	-0.065	-0.065	0.000	0.000	0.000	0.000
435	B	723	GLY	0	0.032	0.023	44.975	-0.001	-0.001	0.000	0.000	0.000	0.000
436	B	724	LYS	1	0.848	0.910	44.574	-0.073	-0.073	0.000	0.000	0.000	0.000
437	B	725	THR	0	0.003	0.011	46.082	0.000	0.000	0.000	0.000	0.000	0.000
438	B	726	LEU	0	-0.012	0.003	49.909	0.001	0.001	0.000	0.000	0.000	0.000
439	B	727	VAL	0	-0.006	-0.006	52.370	-0.002	-0.002	0.000	0.000	0.000	0.000
440	B	728	ALA	0	0.007	-0.006	56.191	0.001	0.001	0.000	0.000	0.000	0.000
441	B	729	ALA	0	-0.006	0.019	59.203	-0.001	-0.001	0.000	0.000	0.000	0.000
442	B	730	VAL	0	-0.040	-0.034	61.443	0.001	0.001	0.000	0.000	0.000	0.000
443	B	731	GLU	-1	-0.848	-0.914	64.487	0.038	0.038	0.000	0.000	0.000	0.000
444	B	732	LYS	1	0.823	0.881	64.928	-0.043	-0.043	0.000	0.000	0.000	0.000
445	B	733	ASP	-1	-0.840	-0.900	68.109	0.040	0.040	0.000	0.000	0.000	0.000
446	B	734	GLY	0	0.012	0.017	71.362	-0.001	-0.001	0.000	0.000	0.000	0.000
447	B	735	GLN	0	-0.022	-0.015	70.981	-0.001	-0.001	0.000	0.000	0.000	0.000
448	B	736	SER	0	0.040	0.016	68.326	0.001	0.001	0.000	0.000	0.000	0.000
449	B	737	PHE	0	-0.057	-0.029	64.256	-0.001	-0.001	0.000	0.000	0.000	0.000
450	B	738	LEU	0	-0.026	-0.004	60.303	0.001	0.001	0.000	0.000	0.000	0.000
451	B	739	GLU	-1	-0.755	-0.834	58.122	0.052	0.052	0.000	0.000	0.000	0.000
452	B	740	ILE	0	-0.022	-0.022	54.021	0.001	0.001	0.000	0.000	0.000	0.000
453	B	741	LEU	0	0.017	0.008	51.815	0.000	0.000	0.000	0.000	0.000	0.000
454	B	742	ASP	-1	-0.763	-0.854	47.545	0.076	0.076	0.000	0.000	0.000	0.000
455	B	743	PHE	0	0.040	0.001	44.733	0.001	0.001	0.000	0.000	0.000	0.000
456	B	744	SER	0	-0.026	-0.012	42.909	0.004	0.004	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:269:ASN)